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Tb4Ho3Er4

Alexandria ALEX

Alex-ID: agm003380243 · Space group: Immm (#71)

Basic Information

Formula
Tb4Ho3Er4
Alex-ID
agm003380243
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.49
ų
Cell a
3.4825
Å
Cell b
5.5457
Å
Cell c
17.9327
Å
α angle
81.09
°
β angle
84.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho3Er4
Tb
4.00 · 36.4%
Ho
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-49.8671
eV
Raw total energy
-49.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2465
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Tb2Ho5Er2 HoEr5 Tb2Ho

Computed at

2022-02-09 07:41:07.079663

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003380243).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003380243
data_agm003380243
_cell_length_a     3.48250
_cell_length_b     5.54574
_cell_length_c     17.93268
_cell_angle_alpha  81.09207
_cell_angle_beta   84.41474
_cell_angle_gamma  89.99860
_cell_volume       340.49230
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.54618 0.54652 0.90827 1.00000
  Tb2 Tb 0.45385 0.45353 0.09168 1.00000
  Tb3 Tb 0.31919 0.81948 0.36065 1.00000
  Tb4 Tb 0.68084 0.18053 0.63938 1.00000
  Ho1 Ho 0.13712 0.63705 0.72636 1.00000
  Ho2 Ho 0.86291 0.36298 0.27363 1.00000
  Ho3 Ho 0.00001 0.00002 0.99998 1.00000
  Er1 Er 0.59052 0.09113 0.81909 1.00000
  Er2 Er 0.26692 0.26666 0.46657 1.00000
  Er3 Er 0.73312 0.73335 0.53346 1.00000
  Er4 Er 0.40949 0.90888 0.18093 1.00000
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